Gaussian 09 GINC-KIMIK2069 CBGUSER 000131816 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 292.2008999999998 0 1 AuxInfo=1/0/N:23,15,16,20,12,18,11,14,19,9,22,17,21,13,6,5,10,8,7,4,3,1,2/CRV:4.3,6.3,9.3,11.3,12.3,13.3,14.3,20.1/rA:47OOOO1CCCCCCCCC3CCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s7;s2s8s9;s5;s6;s8;s1s11;s7;s12;s13s16;s13;s17;s18;s3s19s20;s2s4;s22;s5;s6;s8;s9;s9;s10;s11;s11;s12;s12;s14;s14;s15;s15;s15;s16;s16;s18;s19;s20;s23;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30911.inp" -scrdir="/scratch/" chk=000131816.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000131816 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 18 18 19 19 20 20 22 23 23 23 7 14 10 22 21 47 22 6 7 11 24 8 12 25 9 15 10 13 26 10 27 28 29 14 30 31 16 32 33 17 18 34 35 36 37 38 17 39 40 19 20 41 21 42 21 43 23 44 45 46 1.4475 1.4351 1.4246 1.3663 1.3601 0.9727 1.2235 1.5365 1.5341 1.5181 1.1006 1.5501 1.5307 1.1004 1.5423 1.5298 1.5458 1.5292 1.0992 1.5326 1.1008 1.0908 1.0962 1.5149 1.0946 1.0939 1.5245 1.0963 1.0975 1.4116 1.4066 1.0951 1.0937 1.0957 1.0923 1.0966 1.508 1.0973 1.0967 1.4059 1.3964 1.0858 1.3918 1.0881 1.3888 1.0868 1.4987 1.0927 1.0929 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 7 10 21 6 6 6 7 7 11 5 5 5 8 8 12 1 1 1 5 5 9 6 6 6 10 10 13 7 7 7 10 10 27 2 2 2 8 8 9 5 5 5 14 14 30 6 6 6 16 16 32 8 8 17 1 1 1 11 11 34 7 7 7 36 36 37 12 12 12 17 17 39 13 13 16 13 13 20 17 17 21 18 18 21 3 3 19 2 2 4 22 22 22 44 44 45 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 14 22 47 7 11 24 11 24 24 8 12 25 12 25 25 5 9 15 9 15 15 10 13 26 13 26 26 10 27 28 27 28 28 8 9 29 9 29 29 14 30 31 30 31 31 16 32 33 32 33 33 17 18 18 11 34 35 34 35 35 36 37 38 37 38 38 17 39 40 39 40 40 16 19 19 20 41 41 21 42 42 21 43 43 19 20 20 4 23 23 44 45 46 45 46 46 108.9784 115.6942 108.9224 114.24 117.0354 107.7702 101.8282 108.9107 106.5875 113.0206 111.937 106.5807 109.7183 108.1974 107.0984 105.4562 106.8736 107.1466 112.9624 111.9101 111.9654 109.4254 111.9524 108.2672 114.9608 107.3825 104.4492 114.815 107.7509 108.6219 106.2839 116.164 102.0824 109.92 110.235 108.0775 111.1274 109.9563 107.4451 101.666 111.9243 113.5483 109.7761 112.0665 107.805 109.714 110.8315 110.3031 109.1365 109.7232 107.0873 120.9622 120.76 118.1378 107.1842 107.6541 109.6393 111.1716 112.5227 108.5472 111.0037 112.6208 110.4431 108.8974 105.9491 107.6519 113.287 109.3726 108.5565 108.0817 109.8886 107.4967 122.1856 119.9149 117.8705 121.3257 121.1126 117.5593 120.8309 119.8014 119.3669 120.0657 119.1827 120.7511 120.1652 120.1808 119.6523 126.1658 109.7801 124.0541 109.9035 109.7713 109.351 110.6225 108.5374 108.6215 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 14 14 14 7 7 7 22 22 22 10 10 47 47 7 7 7 11 11 11 24 24 24 6 6 6 11 11 11 24 24 24 6 6 6 7 7 7 24 24 24 5 5 5 12 12 12 25 25 25 5 5 5 8 8 8 25 25 25 1 1 1 5 5 5 15 15 15 1 1 1 5 5 5 9 9 9 6 6 6 13 13 13 26 26 26 6 6 10 10 26 26 7 7 7 27 27 27 28 28 28 5 5 5 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 8 8 18 18 8 8 17 17 12 12 39 39 40 40 13 13 16 16 13 13 41 41 17 17 42 42 18 18 43 43 2 2 2 4 4 4 1 1 1 1 1 1 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 7 7 7 14 14 14 10 10 10 22 22 21 21 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 23 23 5 9 15 11 34 35 8 9 29 4 23 19 20 8 12 25 8 12 25 8 12 25 1 9 15 1 9 15 1 9 15 14 30 31 14 30 31 14 30 31 10 13 26 10 13 26 10 13 26 16 32 33 16 32 33 16 32 33 10 27 28 10 27 28 10 27 28 36 37 38 36 37 38 36 37 38 2 9 29 2 9 29 2 9 29 17 18 17 18 17 18 2 8 29 2 8 29 2 8 29 1 34 35 1 34 35 1 34 35 17 39 40 17 39 40 17 39 40 16 19 16 19 20 41 20 41 13 19 13 19 13 19 21 42 21 42 21 43 21 43 3 20 3 20 3 19 3 19 44 45 46 44 45 46 13.9526 -106.5012 133.324 10.657 -109.0221 133.0736 179.1513 56.3188 -60.838 0.0083 179.9789 -179.8846 -0.3655 49.9829 174.4776 -68.7382 -68.8425 55.6523 172.4364 171.1504 -64.3548 52.4293 -159.7275 -43.3539 84.111 -32.5994 83.7742 -148.7609 79.7379 -163.8884 -36.4236 163.004 45.9058 -76.4362 37.7084 -79.3899 158.2682 -76.3637 166.5381 44.1961 -56.1405 175.2073 60.6031 178.1635 49.5113 -65.0929 61.6382 -67.0139 178.3818 168.6495 48.0571 -70.366 -65.0375 174.3701 55.947 52.1778 -68.4146 173.1624 161.1076 42.9186 -66.9456 45.5781 -72.6109 177.5249 -81.8577 159.9533 50.0891 65.8253 -171.7752 -51.3837 -179.0429 -56.6433 63.7482 -51.0452 71.3543 -168.2542 -65.2352 57.0698 175.9015 61.7345 -175.9605 -57.1288 177.4634 -60.2316 58.6002 -19.1668 165.2142 -144.8382 39.5428 97.7597 -77.8592 68.9141 -53.2082 -173.5376 -172.0734 65.8043 -54.5251 -59.3383 178.5394 58.21 -30.8007 86.5987 -151.404 87.8448 -154.7558 -32.7585 -152.3945 -34.9951 87.0023 48.0721 -72.5594 170.4266 169.6862 49.0547 -67.9593 -73.2618 166.1067 49.0927 3.0507 -178.9504 178.7817 -3.2195 178.4511 -0.9759 2.7112 -176.7158 -17.6469 164.3152 103.7131 -74.3249 -139.2576 42.7045 1.847 -178.4911 179.9313 -0.4069 -0.7609 179.4893 178.6858 -1.064 179.6814 0.1597 0.0181 -179.5036 179.7684 -0.71 -0.4858 179.0359 60.389 -61.4946 179.4356 -119.6397 118.4767 -0.5931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 282 282 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 88126 LenC2= 15578 LenP2D= 49664. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 3.78D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00023 0.00260 0.00334 0.00535 0.00614 0.00655 0.00685 0.00731 0.01067 0.01229 0.01552 0.01672 0.01957 0.02038 0.02084 0.02101 0.02154 0.02189 0.02194 0.02225 0.02403 0.02850 0.03021 0.03313 0.03491 0.03773 0.03994 0.04096 0.04289 0.04426 0.04475 0.04694 0.04967 0.05105 0.05195 0.05412 0.05430 0.05483 0.05557 0.05728 0.05746 0.05784 0.05999 0.06264 0.06414 0.06642 0.06914 0.07295 0.07410 0.07725 0.07935 0.08281 0.08810 0.08844 0.09247 0.09499 0.11288 0.11396 0.11575 0.11620 0.13116 0.14135 0.15211 0.15914 0.15945 0.15998 0.16001 0.16014 0.16035 0.16081 0.16339 0.16494 0.16554 0.17158 0.18375 0.18901 0.20684 0.21675 0.22377 0.23303 0.23476 0.24226 0.24765 0.24858 0.25242 0.25629 0.27270 0.27680 0.27971 0.28072 0.28235 0.29278 0.29469 0.29598 0.29621 0.29912 0.30907 0.31768 0.33019 0.33598 0.33636 0.33673 0.33733 0.33907 0.33975 0.33994 0.34065 0.34091 0.34120 0.34188 0.34258 0.34307 0.34374 0.34404 0.34424 0.34474 0.34697 0.34741 0.34814 0.35009 0.35103 0.35513 0.35759 0.37886 0.38779 0.40252 0.41713 0.44164 0.45789 0.46574 0.47166 0.51822 0.52823 0.54873 0.90460 RFO step: Lambda=-2.10054605D-08. 1 2 3 0.00085940 0.00000146 0.00000000 0.00000186 0.00000121 0.00000121 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 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1.91258 1.91703 1.91999 1.86833 2.11448 2.10548 2.06212 1.86922 1.87877 1.89665 1.94893 1.97065 1.89669 1.91863 1.93206 1.92503 1.88978 1.88490 1.91249 1.97035 1.89934 1.93069 1.89560 1.91170 1.85201 2.12663 2.09218 2.06424 2.13060 2.09650 2.05605 2.11050 2.10319 2.06950 2.07766 2.09596 2.10956 2.04315 2.14672 2.09331 2.15831 1.92282 2.20198 1.92986 1.91055 1.91577 1.87644 1.92401 1.90667 0.36221 -1.70618 2.46790 0.02769 -2.07038 2.16163 -2.21887 1.92833 -0.12251 -0.01856 3.11103 -3.13408 0.00425 0.91279 3.08887 -1.13529 -1.18307 0.99301 3.05203 2.98651 -1.12059 0.93843 -2.83204 -0.80677 1.43768 -0.60460 1.42067 -2.61807 1.37236 -2.88555 -0.64111 2.80833 0.73164 -1.37167 0.61425 -1.46244 2.71744 -1.35914 2.84735 0.74405 -0.96451 3.06943 1.01794 3.11533 0.86609 -1.18540 1.08438 -1.16486 3.06683 2.94637 0.82892 -1.22213 -1.13278 3.03296 0.98191 0.89216 -1.22528 3.00685 2.79022 0.69665 -1.31918 0.80488 -1.28869 2.97866 -1.45307 2.73655 0.72071 1.00204 3.08905 -1.07454 2.99377 -1.20240 0.91719 -1.05433 1.03268 -3.13092 -1.16616 0.94296 3.07581 1.06334 -3.11073 -0.97788 3.10286 -1.07121 1.06164 -0.34894 2.84403 -2.56353 0.62943 1.70597 -1.38426 1.20002 -0.89056 -3.05321 -2.98044 1.21217 -0.95048 -0.97332 -3.06390 1.05664 -0.40567 1.64702 -2.49270 1.67256 -2.55793 -0.41446 -2.51290 -0.46021 1.68326 0.83673 -1.26918 2.98590 2.95745 0.85154 -1.17657 -1.27352 2.90376 0.87565 0.07001 -3.08938 -3.12172 0.00208 3.09285 -0.05793 0.00111 3.13352 -0.31510 2.84401 1.79293 -1.33114 -2.47478 0.68434 -0.00383 3.13540 3.12060 -0.02336 -0.00258 3.13718 -3.13519 0.00456 3.14079 0.00235 0.00152 -3.13692 -3.13742 0.00083 0.00603 -3.13891 0.84187 -1.22225 2.96830 -2.31210 1.90696 -0.18567 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000005 0.006046 0.000859 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.335851e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 18 18 19 19 20 20 22 23 23 23 7 14 10 22 21 47 22 6 7 11 24 8 12 25 9 15 10 13 26 10 27 28 29 14 30 31 16 32 33 17 18 34 35 36 37 38 17 39 40 19 20 41 21 42 21 43 23 44 45 46 1.4996 1.4875 1.5029 1.4003 1.4086 0.9892 1.2524 1.548 1.5582 1.5538 1.11 1.5526 1.5436 1.111 1.5554 1.534 1.5458 1.5381 1.1139 1.5399 1.1076 1.1051 1.1045 1.5477 1.1053 1.1032 1.5404 1.1078 1.1088 1.4276 1.4182 1.1073 1.1061 1.1045 1.1032 1.1042 1.527 1.1102 1.1067 1.414 1.4093 1.0949 1.4085 1.0955 1.4141 1.0976 1.5129 1.1028 1.1047 1.0995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 7 10 21 6 6 6 7 7 11 5 5 5 8 8 12 1 1 1 5 5 9 6 6 6 10 10 13 7 7 7 10 10 27 2 2 2 8 8 9 5 5 5 14 14 30 6 6 6 16 16 32 8 8 17 1 1 1 11 11 34 7 7 7 36 36 37 12 12 12 17 17 39 13 13 16 13 13 20 17 17 21 18 18 21 3 3 19 2 2 4 22 22 22 44 44 45 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 14 22 47 7 11 24 11 24 24 8 12 25 12 25 25 5 9 15 9 15 15 10 13 26 13 26 26 10 27 28 27 28 28 8 9 29 9 29 29 14 30 31 30 31 31 16 32 33 32 33 33 17 18 18 11 34 35 34 35 35 36 37 38 37 38 38 17 39 40 39 40 40 16 19 19 20 41 41 21 42 42 21 43 43 19 20 20 4 23 23 44 45 46 45 46 46 109.1599 117.5425 110.6336 113.899 116.8999 107.7457 103.027 107.2291 107.5092 112.6438 112.576 107.0696 109.6994 106.9914 107.5416 104.1622 107.873 106.2664 111.432 113.9529 112.4813 110.5497 112.2081 107.4751 114.2916 104.593 107.1484 115.5786 108.0786 109.6283 107.1065 109.6739 106.3392 107.8451 109.6722 106.7437 112.1418 111.6544 108.6301 103.1097 111.1322 112.1869 111.0038 111.8513 107.5947 110.1643 110.1531 109.583 109.8369 110.0056 107.0463 121.1529 120.6338 118.1502 107.101 107.6357 108.6743 111.6727 112.9057 108.6723 109.9216 110.6995 110.2997 108.2814 107.9987 109.5745 112.8917 108.8264 110.618 108.6144 109.5297 106.1119 121.8488 119.8732 118.2705 122.0747 120.1207 117.8026 120.9234 120.5026 118.5739 119.0416 120.0895 120.8688 117.0644 122.9987 119.9365 123.6584 110.1565 126.1811 110.5625 109.4687 109.7704 107.5061 110.2332 109.2578 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 14 14 14 7 7 7 22 22 22 10 10 47 47 7 7 7 11 11 11 24 24 24 6 6 6 11 11 11 24 24 24 6 6 6 7 7 7 24 24 24 5 5 5 12 12 12 25 25 25 5 5 5 8 8 8 25 25 25 1 1 1 5 5 5 15 15 15 1 1 1 5 5 5 9 9 9 6 6 6 13 13 13 26 26 26 6 6 10 10 26 26 7 7 7 27 27 27 28 28 28 5 5 5 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 8 8 18 18 8 8 17 17 12 12 39 39 40 40 13 13 16 16 13 13 41 41 17 17 42 42 18 18 43 43 2 2 2 4 4 1 1 1 1 1 1 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 7 7 7 14 14 14 10 10 10 22 22 21 21 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 23 5 9 15 11 34 35 8 9 29 4 23 19 20 8 12 25 8 12 25 8 12 25 1 9 15 1 9 15 1 9 15 14 30 31 14 30 31 14 30 31 10 13 26 10 13 26 10 13 26 16 32 33 16 32 33 16 32 33 10 27 28 10 27 28 10 27 28 36 37 38 36 37 38 36 37 38 2 9 29 2 9 29 2 9 29 17 18 17 18 17 18 2 8 29 2 8 29 2 8 29 1 34 35 1 34 35 1 34 35 17 39 40 17 39 40 17 39 40 16 19 16 19 20 41 20 41 13 19 13 19 13 19 21 42 21 42 21 43 21 43 3 20 3 20 3 19 3 19 44 45 46 44 45 20.8113 -97.6999 141.4618 1.516 -118.6992 123.7808 -127.1349 110.4814 -7.0241 -1.0495 178.2685 -179.6064 0.1994 52.3084 176.9883 -65.0347 -67.7755 56.9044 174.8814 171.122 -64.1981 53.7788 -162.2869 -46.2408 82.3593 -34.6644 81.3817 -150.0182 78.6054 -165.3485 -36.7484 160.8845 41.9003 -78.6051 35.1763 -83.8079 155.6867 -77.8887 163.1271 42.6217 -55.266 175.8619 58.3191 178.4924 49.6203 -67.9224 62.1234 -66.7488 175.7085 168.816 47.4941 -70.0217 -64.9039 173.7742 56.2583 51.1176 -70.2044 172.2798 159.8817 39.9282 -75.5782 46.1313 -73.8223 170.6714 -83.2487 156.7978 41.2915 57.3623 176.941 -61.6166 171.4737 -68.9477 52.4948 -60.4612 59.1174 -179.4402 -66.8227 54.0285 176.2121 60.9162 -178.2327 -56.0491 177.774 -61.3749 60.8088 -19.9811 162.9622 -146.8681 36.0752 97.7561 -79.3006 68.7591 -51.0309 -174.9205 -170.7582 69.4518 -54.4378 -55.7574 -175.5474 60.563 -23.1889 94.4149 -142.7712 95.8844 -146.5118 -23.6979 -143.9285 -26.3247 96.4892 47.9335 -72.7324 171.0655 169.4438 48.7779 -67.4242 -72.976 166.3581 50.156 3.9922 -177.0192 -178.88 0.1086 177.212 -3.3141 0.0686 179.5426 -18.0363 162.9595 102.7504 -76.2537 -141.7707 39.2251 -0.2122 179.6491 178.8123 -1.3264 -0.1433 179.7536 -179.6289 0.268 179.9491 0.1371 0.0851 -179.7269 -179.7608 0.0395 0.3431 -179.8565 48.4529 -69.8004 170.2793 -132.2505 109.4962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.2008999999998 AuxInfo=1/0/N:23,15,16,20,12,18,11,14,19,9,22,17,21,13,6,5,10,8,7,4,3,1,2/CRV:4.3,6.3,9.3,11.3,12.3,13.3,14.3,20.1/rA:47OOOO1CCCCCCCCC3CCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s7;s2s8s9;s5;s6;s8;s1s11;s7;s12;s13s16;s13;s17;s18;s3s19s20;s2s4;s22;s5;s6;s8;s9;s9;s10;s11;s11;s12;s12;s14;s14;s15;s15;s15;s16;s16;s18;s19;s20;s23;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.443852 0.000000 9.882067 6.495499 0.000000 4.653754 2.310168 8.300051 0.000000 2.373248 3.566505 7.971345 4.936602 0.000000 3.752675 2.962512 6.468493 4.897718 1.536522 0.000000 1.447468 3.089186 8.625178 3.777274 1.534128 2.578760 0.000000 4.179510 2.433016 5.712397 4.246227 2.574240 1.550139 3.018747 0.000000 2.402069 2.426659 8.002400 2.757051 2.564858 2.956457 1.542327 2.538990 0.000000 3.780179 1.424570 6.525376 2.722140 2.988434 2.527135 2.590730 1.545830 1.532633 0.000000 2.374672 4.730972 8.598987 5.829389 1.518139 2.605036 2.369195 3.239753 3.123274 3.785128 0.000000 4.873049 4.337586 6.162814 6.384190 2.541899 1.530699 3.927430 2.519348 4.382201 3.880822 3.083696 0.000000 5.701952 3.020078 4.183636 5.013871 3.927064 2.552185 4.486634 1.529183 3.930264 2.592889 4.595862 2.897303 0.000000 1.435124 5.295812 9.945976 5.857208 2.351526 3.784520 2.346458 4.354601 3.276639 4.428761 1.514881 4.501446 5.830908 0.000000 2.396025 3.130274 9.137742 3.634625 2.538731 3.324721 1.529757 3.957293 2.546363 3.315741 3.696783 4.687288 5.222045 3.506402 0.000000 6.197157 4.568158 4.880495 6.814642 3.867914 2.498266 5.074536 3.002619 5.288295 4.382487 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7.332640 6.038323 4.375153 8.006930 5.193336 5.606120 4.899846 4.297971 5.301421 4.757121 5.240390 2.150217 1.104707 6.370401 4.253414 5.722188 6.135330 5.183173 4.373652 7.316806 8.045780 6.640621 6.838631 8.718543 8.661602 5.509335 4.153244 5.921766 5.202921 6.592006 4.353998 6.017637 5.132542 1.780291 0.000000 7.447411 3.329312 7.358868 2.630866 6.869406 6.194547 6.167265 5.614114 5.447368 4.616769 8.117886 7.392226 5.519973 8.538225 5.634826 7.151679 6.336666 5.166620 6.767262 5.690398 6.480479 2.150164 1.099501 7.353666 5.522452 6.524470 6.346962 5.081139 4.582122 8.037001 8.980417 8.037425 8.089629 9.314744 9.057169 5.601770 4.737300 6.497626 6.864674 8.171905 4.842859 7.589239 5.795281 1.806577 1.797357 0.000000 10.486604 6.822572 0.989247 6.586630 8.639045 7.159463 9.179682 6.245005 8.409513 6.894520 9.250128 6.972165 4.728515 10.565151 9.694639 5.757632 4.436687 3.936642 3.240898 2.540694 1.986174 6.657260 7.036850 9.294300 7.133350 6.600151 8.652822 8.970083 6.614029 8.675026 9.548379 7.892371 7.105648 11.402181 10.930830 10.354823 8.943434 10.383650 6.059264 5.844863 4.640396 3.561043 2.393551 7.964271 6.327651 7.344079 0.000000 0.4003661 0.1902429 0.1472301 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 270 270 271 271 271 MxSgAt= 47 MxSgA2= 47. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 88126 LenC2= 15574 LenP2D= 49479. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 4.20D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 271 271 271 271 271 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1037.49178456508 -1037.56830469739 -0.076520132312 -1037.82870147437 -0.260396776979 -1036.57560661144 1.253094862936 -1037.81902446296 -1.243417851529 -1037.96473366204 -0.145709199079 -1037.96509634784 -0.000362685801 -1037.96552375266 -0.000427404821 -1037.96559266526 -0.000068912599 -1037.96560191637 -0.000009251101 -1037.96618629828 -0.000584381919 -1037.96619420926 -0.000007910978 -1037.96619286410 0.000001345163 -1037.96619443573 -0.000001571634 -1037.96619448152 -0.000000045786 -1037.96619448368 -0.000000002159 -1037.96619448395 -0.000000000272 -1037.96619448400 -0.000000000046 -1037.96619448405 -0.000000000057 -1037.96619448 19 1.034381672040e+03 -6.585849709462e+03 2.431512675515e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 253832 IEndB= 253832 NGot= 402653184 MDV= 402493555 LenX= 402493555 LenY= 402415830 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 8.42737971e-01 -5.44970980e-01 -1.85904131e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.022663880 0.014466942 0.005568167 0.015915100 0.001968575 -0.023044687 0.030142943 -0.008297369 -0.013514151 -0.018970875 0.015062784 0.035836979 0.010499700 0.000320960 -0.002083747 -0.001522761 -0.003184909 0.002912245 0.010101582 0.018789725 -0.014774151 -0.000303436 0.003489800 -0.009593887 -0.003355523 -0.020423808 0.012151833 -0.009733911 -0.018743091 0.028553951 0.005543129 -0.011175406 0.007653092 0.000058086 0.003054646 -0.001067023 -0.007678803 0.001534758 0.001763629 -0.010302216 -0.019090362 0.006773641 -0.006460357 0.000963399 -0.002589189 -0.000260160 -0.004099717 0.000805923 0.003991217 0.001276531 -0.003280838 -0.000967037 0.001266396 0.000371557 -0.000028442 -0.007753580 -0.005312784 -0.011254221 0.009718997 0.012240720 -0.015283906 -0.003566597 -0.001421531 0.014210588 0.014860297 -0.036179077 -0.003226141 0.007242056 -0.001318870 -0.002272906 0.000245874 -0.006615191 0.002247334 0.005391478 -0.004055564 -0.007595831 -0.001875055 0.007092013 0.001644018 -0.007012955 0.003556627 0.003241622 0.007564411 -0.003438654 0.002918678 0.004337022 0.006694046 0.005527602 0.000890817 0.005217535 0.001283426 -0.005441903 -0.001505183 -0.004585583 -0.003933223 -0.004500721 -0.000437506 -0.003370961 0.006208778 -0.005140705 -0.008493623 -0.004572661 -0.004080837 -0.001013258 0.006894914 -0.001470165 0.005694759 0.002594372 0.006958772 0.002715891 -0.002247839 -0.002358018 -0.005696467 -0.002354277 -0.000202738 0.000503681 -0.007990137 0.006360189 -0.003528410 -0.002450500 -0.005249404 0.003812408 0.002994495 0.003539220 -0.002914511 -0.002570801 0.004718339 0.005417634 0.004558423 0.002247615 -0.003618123 -0.007356825 0.006649179 -0.001206120 -0.004644108 -0.002415114 0.003780474 0.000612667 0.010022137 0.010069132 0.007426789 0.036179077 0.009369946 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1037.99435672926 -1037.99434553226 0.000011196999 -1037.99463869714 -0.000293164876 -1037.99464013222 -0.000001435078 -1037.99463585566 0.000004276557 -1037.99464372357 -0.000007867916 -1037.99464415768 -0.000000434105 -1037.99464415843 -0.000000000754 -1037.99464415873 -0.000000000299 -1037.99464415874 -0.000000000013 -1037.99464416 10 1.032871203988e+03 -6.532857290957e+03 2.406085992246e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 253832 IEndB= 253832 NGot= 402653184 MDV= 402493555 LenX= 402493555 LenY= 402415830 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.801045 -18.790284 -18.759993 -18.745819 -10.030606 -9.964128 -9.959785 -9.951612 -9.936610 -9.915280 -9.913587 -9.908108 -9.907638 -9.906450 -9.906106 -9.905187 -9.902420 -9.901679 -9.900594 -9.897493 -9.897372 -9.896572 -9.875735 -1.003150 -0.967044 -0.928397 -0.919181 -0.791292 -0.762409 -0.728057 -0.711352 -0.700382 -0.687507 -0.670621 -0.659835 -0.646682 -0.607201 -0.580307 -0.568394 -0.564553 -0.541654 -0.534508 -0.514483 -0.501841 -0.472051 -0.461576 -0.453224 -0.442202 -0.434317 -0.427896 -0.419784 -0.414844 -0.403994 -0.399913 -0.394533 -0.389670 -0.383860 -0.377653 -0.372727 -0.368838 -0.363643 -0.359349 -0.351511 -0.345024 -0.338869 -0.336842 -0.331110 -0.328077 -0.324206 -0.315766 -0.313749 -0.308574 -0.299461 -0.295496 -0.286446 -0.277480 -0.276855 -0.273273 -0.259080 -0.256379 -0.245117 -0.228579 -0.217634 -0.191009 -0.190203 -0.044745 -0.038129 -0.022768 0.033734 0.050273 0.060828 0.070063 0.077596 0.081550 0.088408 0.093705 0.095186 0.098774 0.105781 0.114353 0.120825 0.127398 0.127861 0.133784 0.135446 0.144511 0.146521 0.150153 0.153088 0.156103 0.157879 0.162192 0.168425 0.172784 0.175022 0.175914 0.183987 0.185091 0.191124 0.192875 0.201060 0.202765 0.209881 0.214688 0.217085 0.220254 0.222538 0.225373 0.235637 0.243058 0.243949 0.257313 0.258117 0.264800 0.266168 0.280369 0.285162 0.287629 0.297514 0.300300 0.305731 0.313128 0.313748 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0.25913 0.51654 0.23761 0.51235 0.23139 0.51348 0.26118 0.50423 0.25127 0.50215 0.24315 0.50556 0.24898 0.48526 0.16074 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.284985 -0.287257 -0.437798 -0.263052 -0.241762 -0.072440 0.363429 -0.257840 -0.543279 -0.048228 -0.549738 -0.493946 0.280105 -0.316305 -0.770176 -0.578006 0.305728 -0.346894 -0.541865 -0.461706 0.287658 0.321643 -0.761528 0.234802 0.254829 0.216931 0.233751 0.234798 0.253398 0.224349 0.239060 0.213557 0.219083 0.203516 0.206964 0.227955 0.237503 0.218710 0.225561 0.227374 0.245845 0.256261 0.225330 0.244503 0.254705 0.245461 0.353998 0.00000 3.79021619e-01 -5.32065138e-01 -3.20789720e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9634 -1.3524 -0.8154 1.8498 -149.0361 -130.4926 -132.1549 9.2074 5.8807 -4.5981 -11.8082 6.7353 5.0729 9.2074 5.8807 -4.5981 98.4640 -28.6715 6.6644 5.6119 52.7190 34.8220 3.0470 -3.1094 -32.0136 24.7930 -6432.1583 -2982.6640 -836.3264 -75.3075 315.4004 -311.9430 -151.2425 24.2500 -16.3455 -1316.3110 -1113.7244 -627.6732 85.7156 22.2594 -102.2244 0 -1037.9946442 9.725E-9 9.924E-6 -8.7791238,5.0075155,3.7716083,6.8454596,4.372161,-3.4185704 C01 [X(C19H24O4)] 0.3790216 -0.5320651 -0.3207897 @ 0.000006312 0.000010999 0.000050868 -0.000011752 0.000038585 0.000020894 0.000013944 0.000005339 -0.000010170 0.000011703 0.000010991 0.000009731 -0.000005602 0.000007391 -0.000007715 0.000002553 0.000002895 -0.000004385 -0.000006968 0.000003501 -0.000018445 -0.000012012 0.000013044 0.000003710 0.000007149 0.000002549 0.000000770 0.000028644 -0.000023429 -0.000005630 -0.000019489 0.000000387 0.000005945 -0.000002169 -0.000006432 -0.000000850 0.000001019 0.000009029 0.000008537 0.000012349 -0.000001799 -0.000002117 0.000012712 -0.000015265 0.000004575 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-0.000002070 -0.000000570 0.000000057 -0.000000722 -0.000004321 0.000004832 -0.000001244 -0.000005082 0.000004531 0.000005375 -0.000000092 0.000000563 -0.000001303 -0.000001417 0.000002954 -0.000005195 0.000000037 292.2008999999998 AuxInfo=1/0/N:23,15,16,20,12,18,11,14,19,9,22,17,21,13,6,5,10,8,7,4,3,1,2/CRV:4.3,6.3,9.3,11.3,12.3,13.3,14.3,20.1/rA:47OOOO1CCCCCCCCC3CCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s7;s2s8s9;s5;s6;s8;s1s11;s7;s12;s13s16;s13;s17;s18;s3s19s20;s2s4;s22;s5;s6;s8;s9;s9;s10;s11;s11;s12;s12;s14;s14;s15;s15;s15;s16;s16;s18;s19;s20;s23;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000131816 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C19H24O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 292.2008999999998 0 1 AuxInfo=1/0/N:23,15,16,20,12,18,11,14,19,9,22,17,21,13,6,5,10,8,7,4,3,1,2/CRV:4.3,6.3,9.3,11.3,12.3,13.3,14.3,20.1/rA:47OOOO1CCCCCCCCC3CCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s7;s2s8s9;s5;s6;s8;s1s11;s7;s12;s13s16;s13;s17;s18;s3s19s20;s2s4;s22;s5;s6;s8;s9;s9;s10;s11;s11;s12;s12;s14;s14;s15;s15;s15;s16;s16;s18;s19;s20;s23;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32070.inp" -scrdir="/scratch/" chk=000131816-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000131816 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000432 0.000106 0.117266 0.025164 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.388094e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2055.9054618301 278 648 278 85 85 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.2008999999998 AuxInfo=1/0/N:23,15,16,20,12,18,11,14,19,9,22,17,21,13,6,5,10,8,7,4,3,1,2/CRV:4.3,6.3,9.3,11.3,12.3,13.3,14.3,20.1/rA:47OOOO1CCCCCCCCC3CCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s7;s2s8s9;s5;s6;s8;s1s11;s7;s12;s13s16;s13;s17;s18;s3s19s20;s2s4;s22;s5;s6;s8;s9;s9;s10;s11;s11;s12;s12;s14;s14;s15;s15;s15;s16;s16;s18;s19;s20;s23;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.562805 0.000000 10.041078 6.537401 0.000000 6.151930 2.339537 6.647131 0.000000 2.412504 3.633037 8.059681 5.694659 0.000000 3.814696 3.005480 6.546961 5.077755 1.548038 0.000000 1.499597 3.149097 8.727230 4.990310 1.558196 2.603621 0.000000 4.260943 2.464228 5.793093 3.990179 2.580281 1.552640 3.049380 0.000000 2.469765 2.487659 8.101005 3.763346 2.572621 2.974494 1.555394 2.560352 0.000000 3.856713 1.502945 6.608685 2.804556 3.003779 2.546629 2.618940 1.545844 1.539921 0.000000 2.441735 4.814403 8.690707 6.574852 1.553751 2.643294 2.435892 3.253743 3.140894 3.790667 0.000000 4.953894 4.375829 6.220179 6.326175 2.571727 1.543581 3.974885 2.531614 4.419692 3.905636 3.143363 0.000000 5.789601 3.004540 4.256150 4.075617 3.947131 2.565445 4.517490 1.538050 3.950810 2.590640 4.627474 2.916094 0.000000 1.487481 5.405028 10.061631 7.032713 2.429101 3.859753 2.434255 4.388108 3.286338 4.443289 1.547739 4.602133 5.880153 0.000000 2.427038 3.191566 9.237270 5.123317 2.592648 3.365447 1.533969 3.995619 2.568458 3.369517 3.786804 4.742153 5.252645 3.636438 0.000000 6.292056 4.591308 4.924047 6.329254 3.913096 2.528780 5.128047 3.030508 5.336195 4.420612 4.630406 1.540395 2.582764 6.082484 5.691746 0.000000 6.600622 4.034583 3.714100 5.310218 4.429528 2.908144 5.332908 2.583709 5.094553 3.852763 5.134051 2.556295 1.427626 6.539659 5.956467 1.527034 0.000000 6.665298 3.341176 3.746347 3.502268 5.133564 3.875347 5.418614 2.569031 4.500708 3.014217 5.737068 4.325618 1.418226 6.865443 6.112812 3.861889 2.441294 0.000000 7.995947 5.038605 2.402825 5.923372 5.842272 4.314516 6.706211 3.876867 6.361474 5.002021 6.514394 3.842053 2.459366 7.935806 7.258796 2.525202 1.414011 2.801123 0.000000 8.052058 4.509248 2.480594 4.382964 6.397910 5.025702 6.778302 3.877990 5.901148 4.396447 7.004753 5.199712 2.473907 8.209776 7.390207 4.366881 2.840864 1.409300 2.443638 0.000000 8.636212 5.240474 1.408612 5.540735 6.691340 5.196456 7.330804 4.386119 6.704897 5.226587 7.333583 4.997262 2.849069 8.677181 7.890676 3.834574 2.455674 2.433206 1.408517 1.414054 0.000000 5.689831 1.400314 6.555829 1.252412 5.014242 4.353948 4.378161 3.577573 3.467990 2.483160 6.122383 5.638660 3.735714 6.627868 4.273830 5.631885 4.808441 3.542160 5.530149 4.479283 5.397233 0.000000 6.602714 2.389541 6.917417 2.468737 5.849999 5.147987 5.251946 4.693779 4.664627 3.797809 7.151278 6.343883 4.679121 7.639287 4.733904 6.153433 5.452608 4.556504 6.016951 5.223437 5.919800 1.512931 0.000000 2.776490 4.298929 8.644222 6.507527 1.109960 2.162375 2.164379 3.512142 3.495523 3.955705 2.164227 2.825336 4.723086 2.781216 2.646922 4.149859 4.959851 5.990520 6.340219 7.179849 7.323405 5.686102 6.300592 0.000000 4.231742 2.618557 6.513220 4.871837 2.154179 1.111023 2.856122 2.157141 3.311101 2.764418 3.552626 2.156567 2.829668 4.566887 3.082935 2.663714 3.041588 4.053788 4.336105 5.104890 5.214192 3.932650 4.435135 2.411159 0.000000 4.213217 3.394353 6.182376 4.597218 2.782383 2.165704 3.319856 1.113936 2.741620 2.120895 2.873889 2.806424 2.148666 4.045872 4.563103 3.521168 3.124558 2.973800 4.347616 4.251027 4.805164 4.417040 5.666242 3.813969 3.066209 0.000000 2.531282 3.421392 8.371606 4.354064 2.907721 3.424947 2.171485 2.846273 1.107633 2.145145 2.894397 4.666946 4.245833 2.965598 3.469838 5.686786 5.419790 4.729959 6.673921 6.131662 6.979644 4.304194 5.622068 3.921320 4.035624 2.570166 0.000000 2.842076 2.697151 8.744398 3.508063 3.520866 3.963379 2.189791 3.510948 1.105067 2.176775 4.114190 5.457805 4.759268 3.951993 2.681683 6.295024 5.965491 5.098792 7.162234 6.461339 7.379046 3.322040 4.449497 4.308493 4.105424 3.755892 1.771075 0.000000 4.597998 2.106021 6.478090 2.272508 4.005514 3.519678 3.544679 2.206747 2.162885 1.104530 4.555453 4.730028 2.846018 5.146501 4.318129 5.098280 4.253003 2.745740 5.210913 4.083261 5.150568 2.479485 3.969410 5.010007 3.790250 2.475396 2.418567 2.497418 0.000000 3.009585 4.739452 8.184145 6.207002 2.207765 2.808289 2.887202 2.880180 3.022031 3.476220 1.105332 3.276211 4.184911 2.200826 4.377101 4.613849 4.840133 5.141828 6.156318 6.402507 6.833362 5.940885 7.128450 3.082019 3.848216 2.169411 2.493182 4.037775 4.025164 0.000000 3.341077 5.670167 8.911123 7.517274 2.219425 3.086264 3.400649 3.910246 4.213408 4.713179 1.103220 3.052366 5.095238 2.209898 4.593929 4.575139 5.329148 6.305206 6.658598 7.468297 7.615115 7.014332 7.974144 2.425376 3.994266 3.504776 3.972474 5.202227 5.489945 1.782155 0.000000 5.056733 5.071342 7.086828 7.182562 2.732041 2.188161 4.230936 3.498053 5.008028 4.724103 3.295944 1.107772 3.979549 4.631846 4.829444 2.181304 3.499815 5.396384 4.685131 6.238597 5.934579 6.388911 6.955506 2.541855 2.562340 3.769589 5.296550 6.012939 5.643660 3.733874 2.947650 0.000000 5.070564 4.967289 6.389559 6.709610 2.900325 2.181604 4.310584 2.734670 4.610846 4.184638 2.900006 1.108803 3.156198 4.445385 5.346529 2.184240 2.919785 4.457534 4.118337 5.330210 5.183761 6.196303 7.081272 3.328834 3.077290 2.552909 4.592034 5.705300 4.859166 2.782594 2.665891 1.782343 0.000000 2.106371 6.227151 10.840159 7.992758 2.986724 4.480572 3.148920 5.261634 4.257673 5.402262 2.210773 5.041791 6.715104 1.107322 4.045757 6.563410 7.222539 7.794920 8.623165 9.110872 9.473966 7.492036 8.385070 2.928473 5.097427 4.983840 4.047931 4.863334 6.179475 3.070971 2.413019 4.827741 4.931618 0.000000 2.118882 5.972949 10.490693 7.316075 3.348930 4.638156 3.194042 4.875911 3.635140 4.841938 2.225215 5.352484 6.348618 1.106097 4.472260 6.803918 7.118966 7.192525 8.476917 8.542046 9.111609 7.090212 8.227259 3.848938 5.433740 4.330801 3.000834 4.200769 5.346038 2.411516 2.833567 5.496793 5.019958 1.798296 0.000000 2.639823 3.605520 9.974929 5.142582 3.535096 4.350796 2.174264 4.745891 2.819133 3.818545 4.522722 5.782398 6.009874 4.068128 1.104455 6.714715 6.850490 6.700688 8.120911 7.996526 8.630252 4.420191 4.854253 3.664353 4.093552 5.249852 3.669669 2.491295 4.588530 5.031547 5.409922 5.915032 6.325034 4.487748 4.732246 0.000000 3.405654 2.478984 8.493389 4.535509 2.927931 3.171447 2.183217 3.728929 2.819866 3.102998 4.341744 4.559691 4.745819 4.504328 1.103202 5.236163 5.394248 5.551574 6.603686 6.735991 7.193870 3.518550 3.779539 3.016476 2.575883 4.523382 3.871015 2.937632 4.063384 4.821453 5.109138 4.734889 5.313258 4.973775 5.345829 1.789213 0.000000 2.681318 4.136480 9.849417 6.179602 2.793798 3.736148 2.178897 4.690468 3.524743 4.323109 3.933840 4.886604 5.926182 3.698943 1.104202 5.912162 6.431975 6.926527 7.748638 8.166046 8.525033 5.261687 5.569456 2.396073 3.421639 5.225412 4.305275 3.726826 5.327448 4.741736 4.537483 4.718997 5.534758 3.800271 4.659767 1.786825 1.803486 0.000000 6.559813 4.597224 5.206131 6.460750 4.196790 2.865024 5.314949 3.595377 5.667327 4.767771 5.179217 2.170048 3.175313 6.520501 5.578424 1.110203 2.155612 4.385939 2.922917 4.820649 4.217102 5.597903 5.849712 4.221347 2.559371 4.302080 6.195992 6.533189 5.535687 5.336811 5.149834 2.433226 3.083325 6.917054 7.352401 6.614386 4.991742 5.706105 0.000000 7.133511 5.678059 4.940278 7.322374 4.748186 3.492899 6.075940 3.961504 6.312827 5.425157 5.239944 2.190504 3.401490 6.746475 6.703547 1.106729 2.164857 4.554400 2.685970 4.836778 4.063271 6.682817 7.197492 4.913955 3.725878 4.252617 6.557250 7.309583 6.035456 5.188812 4.983479 2.578336 2.471665 7.155053 7.425117 7.745124 6.298857 6.848958 1.771823 0.000000 6.435890 3.157580 4.625268 2.759270 5.278724 4.252756 5.273007 2.777777 4.102950 2.694067 5.812830 4.973535 2.183763 6.752480 5.993272 4.759925 3.441192 1.094948 3.895796 2.150473 3.413907 3.129979 4.358669 6.228199 4.467583 3.057183 4.266570 4.536241 2.057188 5.149431 6.526346 6.037687 5.049905 7.756078 6.966280 6.420139 5.505328 6.917545 5.274131 5.517029 0.000000 8.723941 5.944534 2.589952 6.951407 6.454858 4.945339 7.455026 4.764952 7.267247 5.969608 7.117468 4.200413 3.456739 8.585795 7.950426 2.723145 2.184535 3.896497 1.095534 3.427102 2.158749 6.479478 6.826308 6.812822 4.916109 5.216261 7.592341 8.101645 6.258581 6.843738 7.116149 4.859521 4.498695 9.179606 9.179453 8.872323 7.287367 8.326323 2.959093 2.508117 4.991018 0.000000 8.787031 5.110840 2.754803 4.466132 7.306873 6.000411 7.542862 4.746127 6.514339 5.028097 7.877807 6.265031 3.462323 9.005385 8.135178 5.464489 3.938452 2.177626 3.443925 1.097649 2.190229 4.805974 5.527744 8.135468 6.067077 5.053287 6.705167 6.949203 4.510520 7.211516 8.401770 7.315503 6.355332 9.954838 9.259874 8.640789 7.473419 8.979820 5.894536 5.913772 2.470397 4.338066 0.000000 6.210279 2.582909 7.758548 3.234064 5.621020 5.133521 4.918490 4.969927 4.604372 4.041827 7.005477 6.396257 5.204467 7.351898 4.111443 6.366722 5.911968 5.328239 6.621327 6.109092 6.713775 2.162663 1.102787 5.919888 4.320817 5.962090 5.654568 4.318644 4.429288 7.143973 7.820926 6.857356 7.207969 7.995145 8.016059 4.165533 3.141695 4.850181 5.961814 7.440091 5.164393 7.368025 6.514374 0.000000 7.101474 2.730235 6.145784 3.110686 5.983755 5.050402 5.662912 4.681177 5.194473 4.128792 7.332640 6.038324 4.375153 8.006930 5.193336 5.606121 4.899847 4.297971 5.301422 4.757121 5.240391 2.150217 1.104706 6.370402 4.253414 5.722189 6.135330 5.183173 4.373652 7.316807 8.045780 6.640621 6.838631 8.718543 8.661602 5.509335 4.153243 5.921766 5.202922 6.592006 4.353998 6.017638 5.132542 1.780291 0.000000 7.447410 3.329312 7.358869 2.630866 6.869405 6.194547 6.167264 5.614114 5.447368 4.616769 8.117886 7.392226 5.519972 8.538225 5.634825 7.151680 6.336665 5.166621 6.767262 5.690399 6.480479 2.150164 1.099501 7.353666 5.522451 6.524470 6.346961 5.081138 4.582122 8.037001 8.980417 8.037425 8.089628 9.314744 9.057169 5.601769 4.737299 6.497625 6.864674 8.171905 4.842859 7.589240 5.795281 1.806576 1.797357 0.000000 10.486604 6.822573 0.989248 6.586630 8.639045 7.159463 9.179682 6.245006 8.409513 6.894521 9.250128 6.972166 4.728515 10.565151 9.694639 5.757632 4.436687 3.936641 3.240898 2.540694 1.986175 6.657260 7.036850 9.294300 7.133350 6.600151 8.652822 8.970082 6.614028 8.675026 9.548379 7.892371 7.105648 11.402181 10.930830 10.354823 8.943434 10.383650 6.059264 5.844863 4.640396 3.561043 2.393552 7.964271 6.327651 7.344080 0.000000 C19H24O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.2008999999998 AuxInfo=1/0/N:23,15,16,20,12,18,11,14,19,9,22,17,21,13,6,5,10,8,7,4,3,1,2/CRV:4.3,6.3,9.3,11.3,12.3,13.3,14.3,20.1/rA:47OOOO1CCCCCCCCC3CCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s7;s2s8s9;s5;s6;s8;s1s11;s7;s12;s13s16;s13;s17;s18;s3s19s20;s2s4;s22;s5;s6;s8;s9;s9;s10;s11;s11;s12;s12;s14;s14;s15;s15;s15;s16;s16;s18;s19;s20;s23;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4003661 0.1902429 0.1472301 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 88126 LenC2= 15574 LenP2D= 49479. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 4.20D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 271 271 271 271 271 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1037.54603655789 -1037.58656745770 -0.040530899815 -1037.82736452970 -0.240797071997 -1036.80145121321 1.025913316486 -1037.88889021064 -1.087438997432 -1037.99137485147 -0.102484640822 -1037.99398449466 -0.002609643193 -1037.99425540235 -0.000270907693 -1037.99430009104 -0.000044688688 -1037.99430468757 -0.000004596533 -1037.99446400659 -0.000159319012 -1037.99446947001 -0.000005463420 -1037.99446781925 0.000001650755 -1037.99446973092 -0.000001911670 -1037.99446979593 -0.000000065007 -1037.99446979861 -0.000000002683 -1037.99446979885 -0.000000000236 -1037.99446979898 -0.000000000131 -1037.99446980 18 1.032872033908e+03 -6.532858024869e+03 2.406086059331e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 254296 IEndB= 254296 NGot= 402653184 MDV= 402493091 LenX= 402493091 LenY= 402415366 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652432 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.64D-14 1.00D-09 XBig12= 3.38D+02 9.86D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 1.03D+02 2.68D+00. 141 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 3.51D-01 3.88D-02. 141 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 1.26D-04 7.91D-04. 80 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 1.39D-08 8.90D-06. 6 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 1.95D-12 1.97D-07. 3 vectors produced by pass 6 Test12= 1.64D-14 1.00D-09 XBig12= 1.90D-15 2.44D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 653 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.952 -12.534 200.832 -0.328 -15.343 165.295 408.110 -21.880 343.995 2.247 -62.257 321.758 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9717.300S 2017-07-16T02:26:33.000+02:00 -18.80108 -18.79028 -18.75999 -18.74583 -10.03062 -9.96412 -9.95979 -9.95160 -9.93662 -9.91527 -9.91358 -9.90810 -9.90764 -9.90642 -9.90608 -9.90518 -9.90241 -9.90167 -9.90059 -9.89750 -9.89735 -9.89657 -9.87572 -1.00316 -0.96704 -0.92840 -0.91919 -0.79128 -0.76240 -0.72806 -0.71135 -0.70038 -0.68751 -0.67062 -0.65983 -0.64668 -0.60720 -0.58031 -0.56839 -0.56455 -0.54165 -0.53451 -0.51448 -0.50184 -0.47204 -0.46158 -0.45322 -0.44220 -0.43431 -0.42790 -0.41979 -0.41485 -0.40399 -0.39991 -0.39453 -0.38967 -0.38386 -0.37765 -0.37273 -0.36884 -0.36364 -0.35935 -0.35151 -0.34502 -0.33887 -0.33684 -0.33111 -0.32807 -0.32420 -0.31577 -0.31375 -0.30858 -0.29946 -0.29550 -0.28645 -0.27748 -0.27685 -0.27327 -0.25908 -0.25639 -0.24512 -0.22858 -0.21763 -0.19101 -0.19021 -0.04474 -0.03813 -0.02276 0.03374 0.05028 0.06082 0.07005 0.07761 0.08158 0.08841 0.09373 0.09518 0.09878 0.10579 0.11436 0.12082 0.12741 0.12786 0.13378 0.13544 0.14451 0.14653 0.15015 0.15310 0.15611 0.15790 0.16219 0.16843 0.17279 0.17502 0.17592 0.18398 0.18510 0.19113 0.19289 0.20106 0.20277 0.20989 0.21471 0.21709 0.22027 0.22255 0.22537 0.23564 0.24305 0.24397 0.25732 0.25813 0.26480 0.26614 0.28037 0.28519 0.28762 0.29753 0.30032 0.30574 0.31311 0.31374 0.31582 0.32323 0.32966 0.33827 0.34603 0.34808 0.35062 0.35877 0.36581 0.36903 0.37836 0.38438 0.38731 0.39348 0.39837 0.39855 0.41134 0.41867 0.42660 0.43086 0.43149 0.43965 0.44861 0.45399 0.46075 0.46897 0.48290 0.48475 0.49353 0.50212 0.51192 0.51589 0.52834 0.53029 0.53655 0.53795 0.54160 0.56497 0.58057 0.58252 0.59340 0.61852 0.62769 0.63592 0.65384 0.65844 0.66419 0.68231 0.69492 0.71047 0.71647 0.72919 0.74847 0.76093 0.77511 0.81250 0.81892 0.83989 0.84329 0.85881 0.86811 0.87416 0.88945 0.90867 0.91557 0.92708 0.93282 0.94429 0.94889 0.96232 0.96805 0.98341 0.99875 1.00041 1.01518 1.03865 1.04862 1.05811 1.06658 1.07403 1.07739 1.08103 1.09699 1.10085 1.11795 1.12113 1.13264 1.14467 1.15532 1.16613 1.17727 1.18757 1.20843 1.22518 1.23254 1.24905 1.26228 1.28709 1.29300 1.30915 1.34699 1.36314 1.38548 1.45144 1.47767 1.49536 1.56930 1.57997 1.66916 1.72763 1.81418 1.83004 22.32753 22.37534 22.47774 22.53204 22.56325 22.57641 22.59245 22.60660 22.61045 22.63483 22.66364 22.67689 22.69823 22.70551 22.71124 22.72360 22.73729 22.75983 22.80989 41.52116 41.53455 41.54267 41.59562 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.284943 -0.287344 -0.437819 -0.263153 -0.241281 -0.071627 0.363370 -0.258408 -0.543413 -0.048113 -0.550052 -0.493898 0.280466 -0.316386 -0.770176 -0.578007 0.305658 -0.347013 -0.541902 -0.461724 0.287651 0.321766 -0.761468 0.234699 0.254501 0.216958 0.233817 0.234862 0.253439 0.224371 0.239062 0.213518 0.219009 0.203547 0.206984 0.227905 0.237469 0.218674 0.225543 0.227361 0.245887 0.256260 0.225349 0.244463 0.254694 0.245460 0.353985 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O C C C C C C C C C C C C C C C C C C C -0.284943 -0.287344 -0.083833 -0.263153 -0.006581 0.182874 0.363370 -0.041451 -0.074735 0.205326 -0.086618 -0.061372 0.280466 0.094145 -0.086127 -0.125103 0.305658 -0.101126 -0.285642 -0.236375 0.287651 0.321766 -0.016851 0.00000 -2.51821053e-01 -6.11352556e-01 3.03654213e-01 2.56952044e+02 -1.25343340e+01 2.00832049e+02 -3.27784392e-01 -1.53431160e+01 1.65294524e+02 -12.8008 -8.1548 -0.0001 0.0000 0.0007 6.1077 23.6262 28.6607 35.0923 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.5215 28.0897 35.0167 36.8823 57.6135 77.3523 85.4120 116.3003 141.3659 171.6744 187.2099 193.1722 198.3536 206.9312 226.5451 244.1313 264.3565 309.3213 312.3052 352.5742 354.2089 365.5124 400.3839 402.8925 425.1540 447.9678 452.1551 462.4527 503.0069 544.1528 547.5205 557.5863 573.0933 582.8918 612.8317 637.2966 655.3190 677.4996 710.7020 729.5717 737.2401 788.4454 808.8440 810.5912 826.5434 854.3709 857.7771 875.1688 883.0981 901.2493 905.8727 921.8792 927.0251 938.0919 945.2687 992.3442 995.4036 998.7184 1014.0276 1027.7562 1037.8678 1041.7256 1047.0825 1088.2964 1091.3945 1099.8187 1121.8147 1134.0613 1143.3942 1151.3438 1155.8330 1172.1439 1174.9853 1183.1072 1203.6104 1205.1813 1216.7168 1235.0239 1243.2468 1259.0587 1268.9826 1274.9212 1275.7596 1285.2762 1291.7156 1301.3449 1320.3901 1325.0701 1333.4333 1337.6414 1341.2535 1353.3217 1364.6948 1375.5899 1381.7242 1384.0421 1385.3162 1443.4058 1452.4281 1453.8951 1454.8283 1455.7480 1461.9301 1470.2875 1476.2874 1480.2503 1495.0515 1498.7396 1587.7734 1632.0765 1646.5462 2924.3834 2958.9168 2961.6769 2971.2036 2977.4586 2981.3077 2989.2638 2994.4598 3003.6626 3006.5149 3020.8764 3033.6819 3035.5102 3041.2117 3055.6123 3074.1703 3087.0194 3096.3851 3098.0656 3115.4081 3141.6005 3142.3902 3147.3229 3581.5590 1.2213 3.5983 3.1589 4.6656 4.6218 3.2123 2.7550 4.2207 5.0056 2.8049 1.6817 3.7221 2.9124 2.5479 4.1945 2.2014 3.6854 4.4603 4.8184 1.1214 2.4734 3.4342 3.0899 3.5102 3.1357 3.1881 3.4681 3.1423 4.8377 3.2681 3.2675 2.8486 3.7797 5.7894 4.0104 3.7954 3.7032 4.6404 4.8522 3.7228 3.6638 1.7166 2.2017 2.6243 2.4267 2.1099 1.7652 2.6416 1.6943 3.4082 3.4970 2.0456 2.5101 1.7371 2.1152 2.1820 1.8820 2.4024 2.9356 2.0482 1.7803 1.6604 1.9441 1.9463 2.5953 1.9472 1.9641 1.5971 1.4823 1.3056 1.4542 1.6551 1.7177 1.5103 2.1606 2.8518 1.6393 1.5578 1.5911 2.9508 1.5427 1.3610 1.4933 1.4200 1.7271 1.3116 1.4432 1.3903 1.3838 1.5754 1.3960 1.6064 1.4068 1.5564 1.2587 3.2150 1.3884 2.8468 1.0650 1.0607 1.0628 1.1775 1.0615 1.0954 1.0653 1.0762 1.0918 2.6183 7.2139 6.3340 9.1450 1.0792 1.0650 1.0787 1.0683 1.0796 1.0587 1.0366 1.0616 1.0663 1.0369 1.0944 1.1031 1.1028 1.0846 1.1000 1.1032 1.0993 1.0969 1.0996 1.0887 1.1012 1.0918 1.0945 1.0660 0.0004 0.0017 0.0023 0.0037 0.0090 0.0113 0.0118 0.0336 0.0589 0.0487 0.0347 0.0818 0.0675 0.0643 0.1268 0.0773 0.1517 0.2514 0.2769 0.0821 0.1828 0.2703 0.2918 0.3357 0.3339 0.3769 0.4178 0.3959 0.7212 0.5701 0.5771 0.5218 0.7314 1.1589 0.8874 0.9082 0.9370 1.2549 1.4440 1.1675 1.1733 0.6287 0.8487 1.0159 0.9768 0.9074 0.7652 1.1921 0.7785 1.6311 1.6907 1.0243 1.2709 0.9006 1.1135 1.2660 1.0987 1.4118 1.7785 1.2747 1.1298 1.0616 1.2559 1.3582 1.8214 1.3877 1.4563 1.2102 1.1418 1.0197 1.1447 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